def _process_theory_specifications(prog, method, basis, mult, orb_type):
assert par.is_program(prog)
# determine the orbital restriction
singlet = (mult == 1)
if len(orb_type) == 2:
orb_type = orb_type[0] if singlet else orb_type[1]
assert orb_type in ('R', 'U')
orb_restricted = (orb_type == 'R')
# for non-standard DFT/Basis, the user can input whatever they want
if not par.Method.is_nonstandard_dft(method):
assert par.is_program_method(prog, method)
assert par.is_program_method_orbital_type(
prog, method, singlet, orb_type)
prog = par.standard_case(prog)
method = par.standard_case(method)
if not par.Basis.is_nonstandard_basis(basis):
assert par.is_program_basis(prog, basis)
basis = par.standard_case(basis)
return prog, method, basis, orb_restricted
def _process_theory_specifications(prog, method, basis, mult, orb_type):
""" Process the theory method including the orbital type conversion.
:param prog: electronic structure program to use as a backend
:type prog: str
:param method: electronic structure method
:type method: str
:param basis: basis set
:type basis: str
:param mult: spin multiplicity
:type mult: int
:param orb_type: 'R' indicates restricted orbitals, 'U' indicates
unrestricted orbitals; can also be 'RR', 'RU', or 'UU'.
Where first (second) character sets R/U for singlets (multiplets)
:type orb_type: str
:rtype: (str, str, str, str)
"""
assert par.is_program(prog)
# determine the orbital restriction
singlet = (mult == 1)
if len(orb_type) == 2:
orb_type = orb_type[0] if singlet else orb_type[1]
assert orb_type in ('R', 'U')
orb_restricted = (orb_type == 'R')
# for non-standard DFT/Basis, the user can input whatever they want
if not par.Method.is_nonstandard_dft(method):
print('assert check', prog, method)
assert par.is_program_method(prog, method)
assert par.is_program_method_orbital_type(prog, method, singlet,
orb_type)
prog = par.standard_case(prog)
method = par.standard_case(method)
if not par.Basis.is_nonstandard_basis(basis):
assert par.is_program_basis(prog, basis)
basis = par.standard_case(basis)
return prog, method, basis, orb_restricted
def _process_theory_specifications(prog, method, basis, mult, orb_restricted):
assert par.is_program(prog)
# for non-standard DFT/Basis, the user can input whatever they want
if not par.Method.is_nonstandard_dft(method):
assert par.is_program_method(prog, method)
singlet = (mult == 1)
orb_restricted = (orb_restricted
if orb_restricted is not None else singlet)
assert par.is_program_method_orbital_restriction(
prog, method, singlet, orb_restricted)
prog = par.standard_case(prog)
method = par.standard_case(method)
if not par.Basis.is_nonstandard_basis(basis):
assert par.is_program_basis(prog, basis)
basis = par.standard_case(basis)
return prog, method, basis, orb_restricted